# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_zhaotiantian_0507-1
_database_code_depnum_ccdc_archive 'CCDC 2084142'
loop_
_audit_author_name
_audit_author_address
siyuanhuan
;lanzhou univesuty
China
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-05-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H44 O5'
_chemical_formula_sum            'C33 H44 O5'
_chemical_formula_weight         520.68
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.16900(10)
_cell_length_b                   16.3425(3)
_cell_length_c                   10.9598(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.2610(10)
_cell_angle_gamma                90
_cell_volume                     1459.11(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7053
_cell_measurement_temperature    299.34(10)
_cell_measurement_theta_max      75.1820
_cell_measurement_theta_min      4.0350
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9483
_diffrn_reflns_point_group_measured_fraction_full 0.855
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.891
_diffrn_reflns_theta_min         4.045
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.34(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  23.00   0.50    0.05    --   43.05 -19.00 -60.00   50
  2  ω     27.00  52.00   0.50    0.05    --   43.05-115.00 -62.00   50
  3  ω     50.00 109.00   0.50    0.10    --  109.26-115.00 -62.00  118
  4  ω     39.00  64.00   0.50    0.10    --  109.26 -61.00 -60.00   50
  5  ω     36.00 103.00   0.50    0.10    --  109.26 -77.00 -60.00  134
  6  ω     36.00  64.00   0.50    0.10    --  109.26 -61.00 -90.00   56
  7  ω     35.00  67.00   0.50    0.10    --  109.26 -61.00 -30.00   64
  8  ω     36.00  67.00   0.50    0.10    --  109.26 -61.00  60.00   62
  9  ω     97.00 141.00   0.50    0.10    --  109.26-167.00 152.00   88
 10  ω     49.00  89.00   0.50    0.10    --  109.26-167.00 152.00   80
 11  ω    -36.00  -6.00   0.50    0.05    --   43.05 -19.00 -60.00   60
 12  ω    -31.00  38.00   0.50    0.05    --   43.05 -37.00-180.00  138
 13  ω     89.00 114.00   0.50    0.10    --  109.26  45.00 -30.00   50
 14  ω    135.00 167.00   0.50    0.10    --  109.26  45.00 -30.00   64
 15  ω    104.00 129.00   0.50    0.10    --  109.26 115.00  27.00   50
 16  ω     48.00 117.00   0.50    0.05    --   43.05 167.00 172.00  138
 17  ω    -54.00 -25.00   0.50    0.10    -- -100.00  45.00-120.00   58
 18  ω    -50.00 -25.00   0.50    0.10    -- -100.00  45.00-180.00   50
 19  ω    -54.00 -26.00   0.50    0.10    -- -100.00  45.00-150.00   56
 20  ω    -52.00 -24.00   0.50    0.10    -- -100.00  45.00 -90.00   56
 21  ω    -58.00 -33.00   0.50    0.10    -- -100.00  61.00-120.00   50
 22  ω    -80.00 -55.00   0.50    0.05    --  -43.05 115.00  27.00   50
 23  ω    -91.00 -66.00   0.50    0.10    -- -100.00 115.00  27.00   50
 24  ω    -68.00 -29.00   0.50    0.10    -- -100.00  61.00  60.00   78
 25  ω    -54.00 -29.00   0.50    0.10    -- -100.00  45.00  60.00   50
 26  ω    -51.00 -26.00   0.50    0.10    -- -100.00  45.00 150.00   50
 27  ω   -115.00 -90.00   0.50    0.10    -- -100.00 167.00 172.00   50
 28  ω   -175.00-129.00   0.50    0.10    -- -100.00 -45.00 120.00   92
 29  ω   -119.00 -94.00   0.50    0.10    -- -100.00 -45.00 120.00   50
 30  ω   -111.00 -56.00   0.50    0.05    --  -43.05-167.00 152.00  110
 31  ω   -102.00 -77.00   0.50    0.10    -- -100.00-167.00 152.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0149375000
_diffrn_orient_matrix_UB_12      -0.0887899000
_diffrn_orient_matrix_UB_13      -0.0450527000
_diffrn_orient_matrix_UB_21      -0.0478906000
_diffrn_orient_matrix_UB_22      0.0280745000
_diffrn_orient_matrix_UB_23      -0.1320348000
_diffrn_orient_matrix_UB_31      0.1823238000
_diffrn_orient_matrix_UB_32      0.0146741000
_diffrn_orient_matrix_UB_33      -0.0201303000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.625
_reflns_Friedel_fraction_full    0.701
_reflns_Friedel_fraction_max     0.634
_reflns_number_gt                4380
_reflns_number_total             4821
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 1547 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4821
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1253
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C9(H9), C10(H10), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C12(H12A,H12B), C13(H13A,
 H13B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B), C22(H22A,H22B),
 C23(H23A,H23B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C28(H28), C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
2.e Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9483(4) 0.6970(2) -0.2252(3) 0.0975(9) Uani 1 1 d . . . . .
O2 O 0.8608(2) 0.65078(16) 0.1895(2) 0.0678(6) Uani 1 1 d . . . . .
O3 O 0.3678(3) 0.6180(2) 0.1021(2) 0.0895(10) Uani 1 1 d . . . . .
O4 O 0.4294(2) 0.39446(14) 0.45048(16) 0.0578(5) Uani 1 1 d . . . . .
H4 H 0.346942 0.405056 0.406058 0.087 Uiso 1 1 calc GR . . . .
O5 O 1.0936(3) 0.4330(2) 1.3606(2) 0.0902(9) Uani 1 1 d . . . . .
C1 C 0.8506(3) 0.4088(2) 1.2403(2) 0.0550(7) Uani 1 1 d . . . . .
H1 H 0.787148 0.414439 1.306864 0.066 Uiso 1 1 calc R . . . .
C2 C 1.0262(3) 0.4235(2) 1.2589(3) 0.0586(7) Uani 1 1 d . . . . .
C3 C 1.1220(3) 0.4205(2) 1.1480(3) 0.0600(7) Uani 1 1 d . . . . .
H3A H 1.164657 0.365608 1.138739 0.072 Uiso 1 1 calc R . . . .
H3B H 1.214562 0.457571 1.158930 0.072 Uiso 1 1 calc R . . . .
C4 C 1.0173(3) 0.44396(19) 1.0321(2) 0.0510(6) Uani 1 1 d . . . . .
H4A H 1.081587 0.437331 0.961783 0.061 Uiso 1 1 calc R . . . .
H4B H 0.986418 0.501124 1.036753 0.061 Uiso 1 1 calc R . . . .
C5 C 0.8622(3) 0.39151(16) 1.0146(2) 0.0413(5) Uani 1 1 d . . . . .
H5 H 0.896043 0.335788 0.994992 0.050 Uiso 1 1 calc R . . . .
C6 C 0.7756(3) 0.38758(17) 1.1322(2) 0.0460(5) Uani 1 1 d . . . . .
C7 C 0.6049(4) 0.3535(2) 1.1245(3) 0.0626(8) Uani 1 1 d . . . . .
H7A H 0.552811 0.369067 1.197794 0.075 Uiso 1 1 calc R . . . .
H7B H 0.611304 0.294285 1.123059 0.075 Uiso 1 1 calc R . . . .
C8 C 0.4973(3) 0.3819(2) 1.0135(2) 0.0535(7) Uani 1 1 d . . . . .
H8A H 0.467876 0.438835 1.024036 0.064 Uiso 1 1 calc R . . . .
H8B H 0.396894 0.350010 1.006936 0.064 Uiso 1 1 calc R . . . .
C9 C 0.5846(3) 0.37271(16) 0.8963(2) 0.0407(5) Uani 1 1 d . . . . .
H9 H 0.611059 0.314834 0.885134 0.049 Uiso 1 1 calc R . . . .
C10 C 0.7452(3) 0.42230(15) 0.9068(2) 0.0381(4) Uani 1 1 d . . . . .
H10 H 0.716560 0.479056 0.924693 0.046 Uiso 1 1 calc R . . . .
C11 C 0.4776(3) 0.40212(16) 0.7849(2) 0.0420(5) Uani 1 1 d . . . . .
H11 H 0.456967 0.460414 0.798101 0.050 Uiso 1 1 calc R . . . .
C12 C 0.3089(3) 0.3618(2) 0.7592(2) 0.0542(7) Uani 1 1 d . . . . .
H12A H 0.230202 0.383519 0.812789 0.065 Uiso 1 1 calc R . . . .
H12B H 0.316046 0.302982 0.769868 0.065 Uiso 1 1 calc R . . . .
C13 C 0.2606(3) 0.3841(2) 0.6249(3) 0.0598(7) Uani 1 1 d . . . . .
H13A H 0.167402 0.421018 0.620038 0.072 Uiso 1 1 calc R . . . .
H13B H 0.230254 0.335105 0.578494 0.072 Uiso 1 1 calc R . . . .
C14 C 0.8283(3) 0.42257(17) 0.7857(2) 0.0436(5) Uani 1 1 d . . . . .
H14A H 0.868768 0.367994 0.770442 0.052 Uiso 1 1 calc R . . . .
H14B H 0.921987 0.459166 0.793250 0.052 Uiso 1 1 calc R . . . .
C15 C 0.7129(3) 0.44947(15) 0.6756(2) 0.0420(5) Uani 1 1 d . . . . .
H15A H 0.681286 0.506089 0.686120 0.050 Uiso 1 1 calc R . . . .
H15B H 0.770459 0.445767 0.601468 0.050 Uiso 1 1 calc R . . . .
C16 C 0.5585(3) 0.39580(15) 0.6625(2) 0.0400(5) Uani 1 1 d . . . . .
C17 C 0.6011(3) 0.30609(17) 0.6312(2) 0.0503(6) Uani 1 1 d . . . . .
H17A H 0.645112 0.279556 0.705768 0.060 Uiso 1 1 calc R . . . .
H17B H 0.499973 0.278149 0.604502 0.060 Uiso 1 1 calc R . . . .
C18 C 0.4108(3) 0.42583(18) 0.5718(2) 0.0466(6) Uani 1 1 d . . . . .
C19 C 0.7225(4) 0.2940(2) 0.5339(3) 0.0665(8) Uani 1 1 d . . . . .
H19A H 0.680606 0.319408 0.459055 0.100 Uiso 1 1 calc GR . . . .
H19B H 0.737682 0.236540 0.520449 0.100 Uiso 1 1 calc GR . . . .
H19C H 0.825785 0.318404 0.560972 0.100 Uiso 1 1 calc GR . . . .
C20 C 0.4018(3) 0.51885(19) 0.5643(2) 0.0504(6) Uani 1 1 d . . . . .
C21 C 0.3072(5) 0.5641(3) 0.6300(3) 0.0731(10) Uani 1 1 d . . . . .
H21A H 0.242(6) 0.547(3) 0.683(5) 0.091(14) Uiso 1 1 d . . . . .
H21B H 0.330(6) 0.619(3) 0.622(4) 0.090(14) Uiso 1 1 d . . . . .
C22 C 0.5123(3) 0.55924(19) 0.4771(2) 0.0540(6) Uani 1 1 d . . . . .
H22A H 0.608190 0.524903 0.471110 0.065 Uiso 1 1 calc R . . . .
H22B H 0.549740 0.610963 0.512451 0.065 Uiso 1 1 calc R . . . .
C23 C 0.4361(3) 0.57564(19) 0.3473(2) 0.0522(6) Uani 1 1 d . . . . .
H23A H 0.384541 0.526167 0.314078 0.063 Uiso 1 1 calc R . . . .
H23B H 0.352464 0.617627 0.349610 0.063 Uiso 1 1 calc R . . . .
C24 C 0.5679(3) 0.60329(18) 0.2665(2) 0.0484(6) Uani 1 1 d . . . . .
H24A H 0.618855 0.652221 0.302095 0.058 Uiso 1 1 calc R . . . .
H24B H 0.651668 0.561181 0.267506 0.058 Uiso 1 1 calc R . . . .
C25 C 0.5122(3) 0.62122(18) 0.1360(3) 0.0513(6) Uani 1 1 d . . . . .
C26 C 0.6334(3) 0.64266(16) 0.0445(2) 0.0472(6) Uani 1 1 d . . . . .
C27 C 0.8022(3) 0.65603(17) 0.0705(3) 0.0508(6) Uani 1 1 d . . . . .
C28 C 0.9020(4) 0.6737(2) -0.0224(3) 0.0634(8) Uani 1 1 d . . . . .
H28 H 1.013720 0.682212 -0.004127 0.076 Uiso 1 1 calc R . . . .
C29 C 0.8373(4) 0.6789(2) -0.1427(3) 0.0660(8) Uani 1 1 d . . . . .
C30 C 0.6717(4) 0.6662(2) -0.1717(3) 0.0636(7) Uani 1 1 d . . . . .
H30 H 0.627356 0.669587 -0.252131 0.076 Uiso 1 1 calc R . . . .
C31 C 0.5739(4) 0.64817(19) -0.0775(3) 0.0553(6) Uani 1 1 d . . . . .
H31 H 0.462532 0.639285 -0.096701 0.066 Uiso 1 1 calc R . . . .
C32 C 0.8937(8) 0.7017(5) -0.3510(4) 0.1182(19) Uani 1 1 d . . . . .
H32A H 0.980498 0.722723 -0.396508 0.177 Uiso 1 1 calc GR . . . .
H32B H 0.800455 0.737443 -0.360995 0.177 Uiso 1 1 calc GR . . . .
H32C H 0.863340 0.648118 -0.380623 0.177 Uiso 1 1 calc GR . . . .
C33 C 1.0288(4) 0.6644(4) 0.2227(4) 0.0907(13) Uani 1 1 d . . . . .
H33A H 1.093522 0.625986 0.180678 0.136 Uiso 1 1 calc GR . . . .
H33B H 1.049557 0.657380 0.309395 0.136 Uiso 1 1 calc GR . . . .
H33C H 1.057552 0.719081 0.200477 0.136 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C29 1.360(4) . ?
O1 C32 1.420(6) . ?
O2 C27 1.358(4) . ?
O2 C33 1.411(4) . ?
O3 C25 1.212(3) . ?
O4 H4 0.8200 . ?
O4 C18 1.443(3) . ?
O5 C2 1.217(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.454(4) . ?
C1 C6 1.339(4) . ?
C2 C3 1.494(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.527(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.530(3) . ?
C5 H5 0.9800 . ?
C5 C6 1.517(3) . ?
C5 C10 1.547(3) . ?
C6 C7 1.498(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.519(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.522(3) . ?
C9 H9 0.9800 . ?
C9 C10 1.539(3) . ?
C9 C11 1.526(3) . ?
C10 H10 0.9800 . ?
C10 C14 1.535(3) . ?
C11 H11 0.9800 . ?
C11 C12 1.534(3) . ?
C11 C16 1.543(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.539(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C18 1.554(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.539(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.534(3) . ?
C16 C17 1.551(4) . ?
C16 C18 1.584(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C19 1.522(4) . ?
C18 C20 1.524(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.320(5) . ?
C20 C22 1.514(4) . ?
C21 H21A 0.86(5) . ?
C21 H21B 0.92(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.533(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.513(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.497(3) . ?
C25 C26 1.502(4) . ?
C26 C27 1.405(4) . ?
C26 C31 1.391(4) . ?
C27 C28 1.382(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.386(5) . ?
C29 C30 1.382(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(4) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 O1 C32 118.7(4) . . ?
C27 O2 C33 120.3(3) . . ?
C18 O4 H4 109.5 . . ?
C2 C1 H1 118.4 . . ?
C6 C1 H1 118.4 . . ?
C6 C1 C2 123.2(3) . . ?
O5 C2 C1 121.6(3) . . ?
O5 C2 C3 121.4(3) . . ?
C1 C2 C3 116.8(2) . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C2 C3 C4 112.0(2) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C3 C4 C5 111.8(2) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C4 C5 H5 107.7 . . ?
C4 C5 C10 111.9(2) . . ?
C6 C5 C4 110.55(19) . . ?
C6 C5 H5 107.7 . . ?
C6 C5 C10 111.23(18) . . ?
C10 C5 H5 107.7 . . ?
C1 C6 C5 122.0(2) . . ?
C1 C6 C7 120.5(2) . . ?
C7 C6 C5 117.3(2) . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C6 C7 C8 114.3(2) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C7 C8 C9 111.5(2) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C8 C9 H9 108.8 . . ?
C8 C9 C10 109.60(19) . . ?
C8 C9 C11 111.58(19) . . ?
C10 C9 H9 108.8 . . ?
C11 C9 H9 108.8 . . ?
C11 C9 C10 109.16(19) . . ?
C5 C10 H10 107.3 . . ?
C9 C10 C5 111.11(19) . . ?
C9 C10 H10 107.3 . . ?
C14 C10 C5 111.93(17) . . ?
C14 C10 C9 111.49(18) . . ?
C14 C10 H10 107.3 . . ?
C9 C11 H11 106.4 . . ?
C9 C11 C12 117.7(2) . . ?
C9 C11 C16 114.70(18) . . ?
C12 C11 H11 106.4 . . ?
C12 C11 C16 104.38(18) . . ?
C16 C11 H11 106.4 . . ?
C11 C12 H12A 111.0 . . ?
C11 C12 H12B 111.0 . . ?
C11 C12 C13 103.8(2) . . ?
H12A C12 H12B 109.0 . . ?
C13 C12 H12A 111.0 . . ?
C13 C12 H12B 111.0 . . ?
C12 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
C12 C13 C18 107.9(2) . . ?
H13A C13 H13B 108.4 . . ?
C18 C13 H13A 110.1 . . ?
C18 C13 H13B 110.1 . . ?
C10 C14 H14A 108.9 . . ?
C10 C14 H14B 108.9 . . ?
C10 C14 C15 113.23(18) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.19(19) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C11 C16 C17 111.9(2) . . ?
C11 C16 C18 99.73(17) . . ?
C15 C16 C11 106.43(18) . . ?
C15 C16 C17 111.4(2) . . ?
C15 C16 C18 117.69(19) . . ?
C17 C16 C18 109.11(19) . . ?
C16 C17 H17A 108.2 . . ?
C16 C17 H17B 108.2 . . ?
H17A C17 H17B 107.3 . . ?
C19 C17 C16 116.5(2) . . ?
C19 C17 H17A 108.2 . . ?
C19 C17 H17B 108.2 . . ?
O4 C18 C13 109.2(2) . . ?
O4 C18 C16 109.9(2) . . ?
O4 C18 C20 108.2(2) . . ?
C13 C18 C16 102.42(19) . . ?
C20 C18 C13 115.0(2) . . ?
C20 C18 C16 112.00(19) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C18 123.8(3) . . ?
C21 C20 C22 120.1(3) . . ?
C22 C20 C18 116.1(2) . . ?
C20 C21 H21A 127(3) . . ?
C20 C21 H21B 111(3) . . ?
H21A C21 H21B 121(5) . . ?
C20 C22 H22A 108.2 . . ?
C20 C22 H22B 108.2 . . ?
C20 C22 C23 116.2(2) . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 C22 109.7(2) . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C23 C24 H24A 108.3 . . ?
C23 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 C23 116.0(2) . . ?
C25 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
O3 C25 C24 120.3(2) . . ?
O3 C25 C26 118.7(3) . . ?
C24 C25 C26 121.0(2) . . ?
C27 C26 C25 125.9(2) . . ?
C31 C26 C25 117.2(2) . . ?
C31 C26 C27 116.9(2) . . ?
O2 C27 C26 117.1(2) . . ?
O2 C27 C28 122.4(3) . . ?
C28 C27 C26 120.4(3) . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.7(3) . . ?
C29 C28 H28 119.7 . . ?
O1 C29 C28 114.8(3) . . ?
O1 C29 C30 124.7(3) . . ?
C30 C29 C28 120.5(3) . . ?
C29 C30 H30 121.0 . . ?
C29 C30 C31 118.1(3) . . ?
C31 C30 H30 121.0 . . ?
C26 C31 H31 118.3 . . ?
C30 C31 C26 123.4(3) . . ?
C30 C31 H31 118.3 . . ?
O1 C32 H32A 109.5 . . ?
O1 C32 H32B 109.5 . . ?
O1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 C33 H33A 109.5 . . ?
O2 C33 H33B 109.5 . . ?
O2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C29 C30 C31 179.9(3) . . . . ?
O2 C27 C28 C29 -179.7(3) . . . . ?
O3 C25 C26 C27 174.0(3) . . . . ?
O3 C25 C26 C31 -7.4(4) . . . . ?
O4 C18 C20 C21 143.3(3) . . . . ?
O4 C18 C20 C22 -37.9(3) . . . . ?
O5 C2 C3 C4 -156.0(4) . . . . ?
C1 C2 C3 C4 28.2(4) . . . . ?
C1 C6 C7 C8 142.2(3) . . . . ?
C2 C1 C6 C5 -11.0(4) . . . . ?
C2 C1 C6 C7 164.9(3) . . . . ?
C2 C3 C4 C5 -54.8(4) . . . . ?
C3 C4 C5 C6 48.1(3) . . . . ?
C3 C4 C5 C10 172.7(2) . . . . ?
C4 C5 C6 C1 -16.3(4) . . . . ?
C4 C5 C6 C7 167.7(3) . . . . ?
C4 C5 C10 C9 -175.9(2) . . . . ?
C4 C5 C10 C14 58.7(3) . . . . ?
C5 C6 C7 C8 -41.7(4) . . . . ?
C5 C10 C14 C15 177.6(2) . . . . ?
C6 C1 C2 O5 -171.0(3) . . . . ?
C6 C1 C2 C3 4.8(5) . . . . ?
C6 C5 C10 C9 -51.8(3) . . . . ?
C6 C5 C10 C14 -177.1(2) . . . . ?
C6 C7 C8 C9 48.7(4) . . . . ?
C7 C8 C9 C10 -58.3(3) . . . . ?
C7 C8 C9 C11 -179.3(2) . . . . ?
C8 C9 C10 C5 60.6(3) . . . . ?
C8 C9 C10 C14 -173.8(2) . . . . ?
C8 C9 C11 C12 -57.3(3) . . . . ?
C8 C9 C11 C16 179.2(2) . . . . ?
C9 C10 C14 C15 52.4(3) . . . . ?
C9 C11 C12 C13 -162.6(2) . . . . ?
C9 C11 C16 C15 -60.3(3) . . . . ?
C9 C11 C16 C17 61.6(3) . . . . ?
C9 C11 C16 C18 176.8(2) . . . . ?
C10 C5 C6 C1 -141.2(3) . . . . ?
C10 C5 C6 C7 42.8(3) . . . . ?
C10 C9 C11 C12 -178.6(2) . . . . ?
C10 C9 C11 C16 58.0(3) . . . . ?
C10 C14 C15 C16 -56.2(3) . . . . ?
C11 C9 C10 C5 -176.92(19) . . . . ?
C11 C9 C10 C14 -51.3(3) . . . . ?
C11 C12 C13 C18 7.6(3) . . . . ?
C11 C16 C17 C19 -163.3(2) . . . . ?
C11 C16 C18 O4 -156.3(2) . . . . ?
C11 C16 C18 C13 -40.3(2) . . . . ?
C11 C16 C18 C20 83.4(2) . . . . ?
C12 C11 C16 C15 169.4(2) . . . . ?
C12 C11 C16 C17 -68.7(2) . . . . ?
C12 C11 C16 C18 46.5(2) . . . . ?
C12 C13 C18 O4 137.1(3) . . . . ?
C12 C13 C18 C16 20.7(3) . . . . ?
C12 C13 C18 C20 -101.0(3) . . . . ?
C13 C18 C20 C21 21.0(4) . . . . ?
C13 C18 C20 C22 -160.3(2) . . . . ?
C14 C15 C16 C11 56.9(3) . . . . ?
C14 C15 C16 C17 -65.3(3) . . . . ?
C14 C15 C16 C18 167.7(2) . . . . ?
C15 C16 C17 C19 -44.3(3) . . . . ?
C15 C16 C18 O4 89.2(3) . . . . ?
C15 C16 C18 C13 -154.8(2) . . . . ?
C15 C16 C18 C20 -31.1(3) . . . . ?
C16 C11 C12 C13 -34.1(3) . . . . ?
C16 C18 C20 C21 -95.4(3) . . . . ?
C16 C18 C20 C22 83.4(3) . . . . ?
C17 C16 C18 O4 -38.9(3) . . . . ?
C17 C16 C18 C13 77.0(3) . . . . ?
C17 C16 C18 C20 -159.2(2) . . . . ?
C18 C16 C17 C19 87.3(3) . . . . ?
C18 C20 C22 C23 93.2(3) . . . . ?
C20 C22 C23 C24 -171.0(3) . . . . ?
C21 C20 C22 C23 -88.0(4) . . . . ?
C22 C23 C24 C25 179.6(3) . . . . ?
C23 C24 C25 O3 4.3(4) . . . . ?
C23 C24 C25 C26 -175.1(3) . . . . ?
C24 C25 C26 C27 -6.6(4) . . . . ?
C24 C25 C26 C31 172.0(3) . . . . ?
C25 C26 C27 O2 -1.4(4) . . . . ?
C25 C26 C27 C28 178.6(3) . . . . ?
C25 C26 C31 C30 -179.0(3) . . . . ?
C26 C27 C28 C29 0.3(5) . . . . ?
C27 C26 C31 C30 -0.3(4) . . . . ?
C27 C28 C29 O1 179.8(3) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
C29 C30 C31 C26 0.3(5) . . . . ?
C31 C26 C27 O2 179.9(3) . . . . ?
C31 C26 C27 C28 0.0(4) . . . . ?
C32 O1 C29 C28 178.6(4) . . . . ?
C32 O1 C29 C30 -1.4(6) . . . . ?
C33 O2 C27 C26 -179.3(3) . . . . ?
C33 O2 C27 C28 0.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.637
_oxdiff_exptl_absorpt_empirical_full_min 0.725
